[4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate
Formula:C23H14NO3BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate is not a drug-like molecule.
| MolName | [4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate |
| MolecularFormula | C23H14NO3BrS2 |
| Smiles | O=C(c1cccc(Br)c1)Oc1ccc(/C=C(\C(N2c3ccccc3)=O)/SC2=S)cc1 |
| InChI | InChI=1S/C23H14BrNO3S2/c24-17-6-4-5-16(14-17)22(27)28-19-11-9-15(10-12-19)13-20-21(26)25(23(29)30-20)18-7-2-1-3-8-18/h1-14H |
| InChIK | VJIMQFSRSLROLW-UHFFFAOYSA-N |
| TotalMolweight | 496.404 |
| Molweight | 496.404 |
| MonoisotopicMass | 494.959845 |
| CLogP | 5.048 |
| CLogS | -7.287 |
| H Acceptors | 4 |
| TotalSurfaceArea | 328.62 |
| Relative PSA | 0.25902 |
| PolarSurfaceArea | 104 |
| Druglikeness | 0.94667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - [4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate | 2 - [4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate
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